CID 11237632

Tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7-triacetate

Structural Information

Molecular Formula
C26H50N4O6
SMILES
CC(C)(C)OC(=O)CN1CCNCCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChI
InChI=1S/C26H50N4O6/c1-24(2,3)34-21(31)18-28-12-10-27-11-13-29(19-22(32)35-25(4,5)6)15-17-30(16-14-28)20-23(33)36-26(7,8)9/h27H,10-20H2,1-9H3
InChIKey
NMHVTLJFPDOJOD-UHFFFAOYSA-N
Compound name
tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

412
Patents

514.37305 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.38033 222.7
[M+Na]+ 537.36227 221.4
[M-H]- 513.36577 216.0
[M+NH4]+ 532.40687 220.6
[M+K]+ 553.33621 221.6
[M+H-H2O]+ 497.37031 218.0
[M+HCOO]- 559.37125 222.6
[M+CH3COO]- 573.38690 235.4
[M+Na-2H]- 535.34772 219.1
[M]+ 514.37250 220.2
[M]- 514.37360 220.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe